BioLiP

PDB

BioLiP

PDB CCD ID:

L41

Number of entries in BioLiP:

Chemical formula:

C22 H26 O7

InChI:

InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)

InChIKey:

HBBVCKCCQCQCTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(O)=O)cc2)C(C)=O
ACDLabs 10.04	O=C(O)COc2ccc(OCCCOc1ccc(C(=O)C)c(O)c1CCC)cc2
OpenEye OEToolkits 1.5.0	CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O

Name:

{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid

ChEMBL:

CHEMBL153057

DrugBank:

DB08078

ZINC:

ZINC000002541693

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).